Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 12Ingredient: 1Target: 3Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25540
- Core Entity Id
- 31584
- Source Entity Count
- 1
- Preferred Name
- M-cymol
- Name En
- Pubchem Id
- 10812
- Smiles Canonical
- CC1=CC(=CC=C1)C(C)C
- Molecular Formula
- C10H14
- Molecular Weight
- 134.2220
- Inchikey
- XCYJPXQACVEIOS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H14/c1-8(2)10-6-4-5-9(3)7-10/h4-8H,1-3H3
- Isomeric Smiles
- CC1=CC(=CC=C1)C(C)C
- Cas Id
- 535-77-3
- Ob Score
- 48.8517
- Mol Logp
- 3.1184
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5530
- Polar Surface Area
- 0.0000
- Molecular Volume
- 132.3900
- Alogp
- 3.5100
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
M-Cymol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
M-cymol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
M-cymol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-Isopropyl-3-methylbenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Isopropyl-3-methylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Methyl-3-isopropylbenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Methyl-3-isopropylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Isopropyltoluene
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Isopropyltoluene
Role
alias
Source
itcmdb_public
Preferred
No
Name
535-77-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
535-77-3
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzene, 1-methyl-3-(1-methylethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzene, 1-methyl-3-(1-methylethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
M-CYMENE
Role
alias
Source
itcmdb_public
Preferred
No
Name
M-CYMENE
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Cymene
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Cymene
Role
alias
Source
itcmdb_public
Preferred
No
Name
m-Isopropyltoluene
Role
alias
Source
itcmdb_public
Preferred
No
Name
m-Isopropyltoluene
Role
alias
Source
HERB_v2
Preferred
No
Name
m-Methylisopropylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
m-Methylisopropylbenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Beta-Cymene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
beta-cymene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
青蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Artemisia annua
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
5.清虚热药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
deficiency heatclearing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
Benzene,1-Methyl-3-(1-Methylethyl
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
benzene,1-methyl-3-[1-methylethyl]-
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
1-Isopropyl-3-methylbenzene1-Methyl-3-isopropylbenzene3-Isopropyltoluene535-77-3Benzene, 1-methyl-3-(1-methylethyl)-M-CYMENEbeta-Cymenem-Isopropyltoluenem-Methylisopropylbenzene青蒿Artemisia annua2.清热药(64-64)heat-clearing medicinal5.清虚热药(5-5)deficiency heatclearing medicinalBenzene,1-Methyl-3-(1-Methylethylbenzene,1-methyl-3-[1-methylethyl]-
Cross References
Trusted external identifiers retained for this final record.
Cas
535-77-3
Herb
HBIN034599HBIN017748
Npass
NPC121373
Tcmid
243693439836847400504045840460
Tcmsp
MOL000699
Sym Map
SMIT02108SMIT03243SMIT22546
Tcm Id
2330163019154
Pub Chem
10812
Tcmbank
TCMBANKIN024089TCMBANKIN059862
Itcmdb Generated
ITX-INGREDIENT-5D195B31EDD6ITX-INGREDIENT-E2BC65A50A68
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.92192
Jx
2.95506
Jy
2.95506
Bic
0.78961
Cic
0.4
Phi
2.10289
Sic
0.87958
Log D
3.51
Sc 0
10
Sc 1
10
Sc 2
13
Type
Other ingredients
Alog P
3.51
Chi 0
7.56047
Chi 1
4.69837
Chi 2
4.27587
In Ch I
InChI=1S/C10H14/c1-8(2)10-6-4-5-9(3)7-10/h4-8H,1-3H3
Mol Wt
134.222
Pmi X
27.5043
Cas Id
535-77-3
Energy
13.15
Sc 3 C
3
Sc 3 P
14
Smiles
c1([H])c(C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c(C([H])([H])[H])c([H])c1[H]
Zagreb
46
37 Flag
37
Chi 3 C
0.78867
Chi 3 P
2.91976
Chi V 0
6.88675
Chi V 1
3.76474
Chi V 2
3.06883
C Count
10
Kappa 1
8.1
Kappa 2
3.40828
Kappa 3
2.28571
Mol Log P
3.118420000000002
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
45.29
Chi 3 Ch
0
Dipole X
0
Dipole Y
-1e-05
Dipole Z
0
Iac Mean
0.97986
In Ch Ikey
XCYJPXQACVEIOS-UHFFFAOYSA-N
Is Chiral
0
Ob Score
48.8517358448.852
Suppress
0
Tcm Name
青蒿
Admet Bbb
0.931
Chi V 3 C
0.55156
Chi V 3 P
1.70879
Es Sum D O
0
Es Sum T N
0
E Adj Equ
82.6746
E Adj Mag
122.211
Hba Count
0
Hbd Count
0
Iac Total
23.5168
Jurs Rasa
1
Jurs Rncg
0.12085
Jurs Rncs
4.31995
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
303.115
Jurs Tasa
303.115
Jurs Tpsa
0
Num Atoms
10
Num Bonds
10
Num Rings
1
Shadow Xy
44.2425
Shadow Xz
27.4412
Shadow Yz
19.8476
Shadow Nu
2.32215
V Adj Equ
72.1928
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2.清热药(64-64)/5.清虚热药(5-5)/青蒿/structure/beta-cymene.mol2
Chi V 3 Ch
0
Dipole Mag
0
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.32846
Kappa 2 Am
2.86948
Kappa 3 Am
1.85524
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
8.665
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.783
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
6.564
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-303.115
Jurs Dpsa 3
16.0821
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.51028
Jurs Fnsa 3
-0.05306
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
303.115
Jurs Pnsa 2
-154.672
Jurs Pnsa 3
-16.0822
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
91.8789
Jurs Wnsa 2
-46.8836
Jurs Wnsa 3
-4.87475
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Artemisia annua
Level1 Name
2.清热药(64-64)
Level2 Name
5.清虚热药(5-5)
Admet Psa 2 D
0
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.652
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
3.51
Admet Ext Ppb
1.50259
Drug Likeness
0.553
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
3
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
0
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
6
Organic Count
10
Rad Of Gyration
1.50451
Shadow Xyfrac
0.69937
Shadow Xzfrac
0.75434
Shadow Yzfrac
0.72857
Strain Energy
14.14
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
134.11
Molecular Sasa
326.509
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.19096
Shadow Ylength
6.88281
Shadow Zlength
3.95795
Level1 Name En
heat-clearing medicinal
Level2 Name En
deficiency heatclearing medicinal
Admet Bbb Level
0
Isomeric Smiles
CC1=CC(=CC=C1)C(C)C
Molecular Savol
282.775
Molecule Weight
134.24
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.99208
Admet Solubility
-3.853
Canonical Smiles
CC1=CC(=CC=C1)C(C)C
Herb Alias Names
M-CYMENE535-77-31-Isopropyl-3-methylbenzene3-Isopropyltoluenem-Isopropyltoluenem-Methylisopropylbenzenebeta-Cymene1-Methyl-3-isopropylbenzeneBenzene, 1-methyl-3-(1-methylethyl)-
Minimized Energy
-0.99
Molecular Volume
132.39
Molecular Weight
134.218
Molecule Formula
C10H14
Num Macro Chains
0
Molecular Formula
C10H14
Molecular Formula
C10H14
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
10
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.099
Admet Ext Hepatotoxic
-4.08649
Admet Unknown Alog P98
0
Molecular Surface Area
171.2
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
0
Molecular Polar Surface Area
0
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
7.12383
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.83975
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
7.53232
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.146706
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.968074